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ASINEX-ZINC01432512

 MMsINC code: MMs00254606
Type: Neutral
Formula: C18H19NO5S
SMILES:   S(=O)(=O)(N1CC(Oc2c1cccc2)C(OCC)=O)c1ccc(cc1)C
InChI:   InChI=1/C18H19NO5S/c1-3-23-18(20)17-12-19(15-6-4-5-7-16(15)24-17)25(21,22)14-10-8-13(2)9-11-14/h4-11,17H,3,12H2,1-2H3/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=94.3579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.418 g/mol  logS: -4.53082  SlogP: 2.51442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771981  Sterimol/B1: 2.69979  Sterimol/B2: 3.62982  Sterimol/B3: 4.17897
  Sterimol/B4: 9.48402  Sterimol/L: 15.9589 
 
 Surface and Volume Properties
  Accessible surface: 594.045  Positive charged surface: 346.716  Negative charged surface: 247.328  Volume: 325.75
  Hydrophobic surface: 472.846  Hydrophilic surface: 121.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.